CID 512232

N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine

Structural Information

Molecular Formula
C20H27N4O
SMILES
CCCCCCOC[N+]1=CC=CC(=C1)NCN2C=NC3=CC=CC=C32
InChI
InChI=1S/C20H27N4O/c1-2-3-4-7-13-25-17-23-12-8-9-18(14-23)21-15-24-16-22-19-10-5-6-11-20(19)24/h5-6,8-12,14,16,21H,2-4,7,13,15,17H2,1H3/q+1
InChIKey
XRLCCTQRWZLHLD-UHFFFAOYSA-N
Compound name
N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.21848 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.22576 184.4
[M+Na]+ 362.20770 191.1
[M-H]- 338.21120 187.9
[M+NH4]+ 357.25230 196.0
[M+K]+ 378.18164 179.5
[M+H-H2O]+ 322.21574 175.9
[M+HCOO]- 384.21668 205.5
[M+CH3COO]- 398.23233 207.7
[M+Na-2H]- 360.19315 192.2
[M]+ 339.21793 188.1
[M]- 339.21903 188.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.